4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl)oxy]-4-oxobutanoic acid

• ChemBase编号: 132049
• 分子式: C35H36N2O10
• 平均质量: 644.66774
• 单一同位素质量: 644.23699536
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC)OC(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1OC(=O)CCC(=O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)
• InChIKey: ZGIVSINMMBIEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl)oxy]-4-oxobutanoic acid
• IUPAC传统名: 4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl)oxy]-4-oxobutanoic acid
• 别名: DMT-dT 3′-succinate; 5′-O-(4,4′-Dimethoxytrityl)thymidine 3′-succinate triethylammonium salt

登记号

• EC号: 277-851-1
• PubChem SID: 162226326
• PubChem CID: 13318298

理论计算性质

• Acid pKa: 3.846696
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 2.9745495
• LogD (pH = 7.4): 1.3901801
• Log P: 4.631674
• 摩尔折射率: 168.1846 cm^3
• 极化性: 65.61368 Å^3
• 极化表面积: 149.93 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-40
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H351
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C